/tools/AaronTools.py
AaronTools.py
QChASM/AaronTools.py
summary
AaronTools.py is a Python library designed to automate routine tasks in quantum chemistry computations. It offers features for generating molecular structures, calculating steric parameters, and setting up quantum computation processes, making it a valuable tool for computational chemists.
description
Python tools for automating routine tasks encountered when running quantum chemistry computations.
topics
quantum-chemistry-automationdensity-functional-theoryquantum-chemistrycatalysispythoncomputational-chemistrydftdft-calculationssteric-parameterssterimol-parametersir-spectragaussianorca-quantum-chemistrypsi4thermochemistryquasi-harmonic-approximationcompchemvibrational-entropiesrrho
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